70634834
  -OEChem-04242404433D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.0704   -1.0730   -1.8306 S   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5838   -2.4050   -1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -1.0422    2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    1.5649    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.5592    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -1.9141   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.0528    0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -1.1290    1.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.4319   -0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3778    0.2242   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    0.2891    0.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4593   -1.3629    0.6847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5762   -0.7885    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -0.2476   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    1.5330   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    1.5942    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.4292    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -1.0916    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -0.0839    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -0.5130   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2785    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    0.4206   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    2.2122   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    1.7832   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    0.3591   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.5162    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -2.4307    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -1.2034   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    0.4828   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -0.3877   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    2.3164   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    1.9118   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    1.3913   -3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.7281    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816    2.4136    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -2.0287    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.7317    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -1.5717   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.6247    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    0.0867   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    3.2732    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    2.5102   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70634834

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
23
74
70
10
38
28
39
49
18
42
56
4
50
73
20
65
61
72
62
26
2
48
16
14
67
59
66
29
60
25
63
41
37
19
34
69
27
46
71
31
8
7
68
47
44
3
33
9
22
32
55
17
57
36
5
12
58
64
24
35
21
53
43
45
13
15
11
40
6
30
52
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.13
10 0.19
11 0.36
12 0.28
13 0.58
16 0.66
17 0.57
18 0.2
19 -0.14
2 -0.5
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.57
34 0.37
35 0.5
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.57
7 -0.59
8 -0.65
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 14 15 hydrophobe
3 4 5 16 anion
4 7 9 12 13 rings
6 19 20 21 22 23 24 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0435CD5200000001

> <PUBCHEM_MMFF94_ENERGY>
55.6455

> <PUBCHEM_FEATURE_SELFOVERLAP>
59.494

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14129327448084853968
10498660 4 18339355379343091240
10670039 82 18273494564030492724
10928967 22 10807667717901637388
11405975 8 17168135729333912450
12363563 72 12607409922895841778
12403259 415 17096087974264264171
12788726 201 16486419750461909979
12892183 10 13840258191863830946
13103583 49 11746933166416810814
13544653 18 11095882674945988410
13675066 3 14779545652134908498
13994607 96 18335427871884108545
14251751 18 13614518572030385012
14251764 30 15481533390690079215
14528608 73 18342733040097703180
14840074 17 18334861614489787389
14848178 5 10952045654701036668
14848178 96 18186798102371538152
15163728 17 17343802395305585417
15183329 4 18130795556021943502
15188451 53 12252192904174993185
15475509 8 13398633814892453571
15575132 122 18338794508038505061
16994733 274 16951940944250124431
17857418 61 8142078754237071392
17870717 6 15267064739629276757
193927 3 12463576192548067138
20403669 9 12463575101568598708
20645477 56 16950280689517569466
21033648 144 18187359952654881526
21033648 29 16588296160032647916
21315764 119 16558200297803597028
22393880 68 17703785947003139658
23559900 14 14764332830764974010
2838139 119 18409446982161076856
312425 83 17988089885464602484
341906 21 16950281823778994342
376196 1 15361595123453398255
469060 322 15719679861113846235
474 4 18333444340080668938
497634 4 18343017830778571831
5104073 3 15575269879119703360
57724786 102 18186806851214476460
633830 44 18266180526329571731

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
13.25
2.28
1.99
13.92
0.53
-0.11
7.45
-2.57
0.26
0.23
-2.49
-0.19
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.58

> <PUBCHEM_SHAPE_VOLUME>
260.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$